Trebonius91 / CaracalLinks
RPMD and rate constant calculations on black-box potential energy surfaces
☆14Updated last month
Alternatives and similar repositories for Caracal
Users that are interested in Caracal are comparing it to the libraries listed below
Sorting:
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 8 months ago
- An interface program between Gaussian and CFour.☆13Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 8 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 3 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- ☆15Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- ☆12Updated 2 weeks ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- An ASE interface to Amesp☆12Updated 2 years ago
- Automatic MR based on PySCF☆16Updated 3 weeks ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Geometrical Counter-Poise Correction☆12Updated 11 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Extended conductor-like polarizable continuum solvation model☆21Updated 7 months ago
- The core of the SEAMM environment and graphical interface.☆14Updated this week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated last year
- ☆14Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month